2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide

C23H21F4N7O2 — CID 126504974

About 2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide

2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide (PubChem CID 126504974) has the molecular formula C23H21F4N7O2 and a molecular weight of 503.46 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide
• PubChem CID: 126504974
• Molecular Formula: C23H21F4N7O2
• Molecular Weight: 503.46 g/mol
• Exact Mass: 503.17
• IUPAC Name: 2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide
• SMILES: Cn1cnc(Nc2ncc(-c3ccc(CC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c(F)c3)cn2)c1
• InChI: InChI=1S/C23H21F4N7O2/c1-22(2,23(25,26)27)17-8-18(33-36-17)31-20(35)7-14-5-4-13(6-16(14)24)15-9-28-21(29-10-15)32-19-11-34(3)12-30-19/h4-6,8-12H,7H2,1-3H3,(H,28,29,32)(H,31,33,35)
• InChIKey: MKYDPDABJXYOFJ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 110.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.46
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide?

The IUPAC name of 2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide (CID 126504974) is 2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide.

What is the SMILES notation for 2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide?

The canonical SMILES for 2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide is Cn1cnc(Nc2ncc(-c3ccc(CC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c(F)c3)cn2)c1.

What is the InChIKey of 2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide?

The InChIKey is MKYDPDABJXYOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N7O2/c1-22(2,23(25,26)27)17-8-18(33-36-17)31-20(35)7-14-5-4-13(6-16(14)24)15-9-28-21(29-10-15)32-19-11-34(3)12-30-19/h4-6,8-12H,7H2,1-3H3,(H,28,29,32)(H,31,33,35).

What are the key properties of 2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide?

2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide has a molecular weight of 503.46 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 126504974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).